# Fe2Zr: enthalpy of formation

> Enthalpy of formation of Fe2Zr: 31 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/Fe2Zr.html · Markdown: https://data.orchid-project.org/compounds/Fe2Zr.md

31 accepted literature formation-enthalpy value(s) (experimental 8, model 23); experimental median -30.165 kJ/mol-atom (n = 8); Materials Project -27.082 kJ/mol-atom (mp-aaaaacoc); OQMD -26.998 kJ/mol-atom (oqmd-18350).

Systems: [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html)

## Literature values

Table: Enthalpy of formation of Fe2Zr reported in the literature (31)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -32.43 kJ/mol-atom | Fe2Zr | 1673.15 | experimental | Calorimetry | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001; _cites Fleming 1985_ | Table 2, p. 5, row 13; `ORC-H3XNSQ3CFR.06a412` |  |
| -32.43 kJ/mol-atom | Fe2Zr | 1673 | experimental | Calorimetry | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995; _cites Fleming 1985_ | Table 2, p. 3, row 6; `ORC-YAVVAWQ4FQ` |  |
| -30.63 kJ/mol-atom | Fe2Zr | 1673 | experimental | Calorimetry | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995; _cites Fleming 1985_ | Table 2, p. 3, row 5; `ORC-BJXSOTJDUN` |  |
| -30.63 kJ/mol-atom | Fe2Zr | 1673.15 | experimental | Calorimetry | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001; _cites Fleming 1985_ | Table 2, p. 5, row 12; `ORC-I2FHVEFTS5.419230` |  |
| -29.7 kJ/mol-atom ± 1.7 | Fe2Zr | 1760 | experimental | Calorimetry | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995; _cites Gachon 1983_ [doi](https://doi.org/10.1016/0364-5916%2883%2990024-x) | Table 2, p. 3, row 2; `ORC-NETNWIDKUE.ae5ce6` |  |
| -29.7 kJ/mol-atom ± 1.7 | Fe2Zr | 1760.15 | experimental | Calorimetry | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001; _cites Gachon 1983_ [doi](https://doi.org/10.1016/0364-5916%2883%2990024-x) | Table 2, p. 5, row 9; `ORC-T52NJRR2N6.748c1c` |  |
| -24.7 kJ/mol-atom ± 3.5 | Fe2Zr | 1023.15 | experimental | Solubility | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001; _cites Schneider 1961_ [doi](https://doi.org/10.1351/pac196102010013) | Table 2, p. 5, row 16; `ORC-JP3VP34BEY.468507` |  |
| -24.7 kJ/mol-atom ± 3.5 | Fe2Zr | 1023 | experimental | Solubility | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995; _cites Schneider 1961_ [doi](https://doi.org/10.1351/pac196102010013) | Table 2, p. 3, row 9; `ORC-RRX24TAHOT.d2d1bc` |  |
| -40.7 kJ/mol-atom | Fe2Zr | 298.15 | model | Optimization | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995 | Table 2, p. 3, row 15; `ORC-7747WJLPQX` |  |
| -37.2667 kJ/mol-atom | Fe2Zr | 1023 | model | Optimization | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995 | Table 2, p. 3, row 11; `ORC-LVZNEMHVOK` |  |
| -37 kJ/mol-atom | Fe2Zr | 1760 | model | Optimization | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995 | Table 2, p. 3, row 4; `ORC-SUX7NEH5BZ` |  |
| -34 kJ/mol-atom | Fe2Zr |  | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995; _cites F 1988_ | Table 2, p. 3, row 13; `ORC-EJBJA6CSTF.ebc778` |  |
| -34 kJ/mol-atom | Fe2Zr |  | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001; _cites Niessen 1983_ [doi](https://doi.org/10.1016/0364-5916%2883%2990030-5) | Table 2, p. 5, row 33; `ORC-JRQ4ST6VFA.1d1154` |  |
| -33.7333 kJ/mol-atom | Fe2Zr | 1673 | model | Optimization | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995 | Table 2, p. 3, row 8; `ORC-NKDSP6HSRG` |  |
| -31.93 kJ/mol-atom | Fe2Zr | 298.15 | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001; _cites ref. 1995_ | Table 2, p. 5, row 19; `ORC-X2DJAVDVFR.85d140` |  |
| -31.632 kJ/mol-atom | Fe2Zr | 1673 | model |  | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [3] Guo 2008 | p. 12; `ORC-V55WN735HR.751838` | “The calculated enthalpies of formation of Fe2 Zr are -31.135 kJ/mol of atoms at 1760 K and -31.632 kJ/mol of atoms at 1673 K, which are in good agreement with the experimental data -29.7 kJ/mol of atoms \[50\] and -30.63/-32.43 kJ/mol of atoms \[48\] respectively.” |
| -31.197 kJ/mol-atom | Fe2Zr | 1673.15 | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001 | Table 2, p. 5, row 15; `ORC-4YWPNV5PQJ.05e0b3` |  |
| -31.135 kJ/mol-atom | Fe2Zr | 1760 | model |  | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [3] Guo 2008 | p. 12; `ORC-V55WN735HR.f74c34` | “The calculated enthalpies of formation of Fe2 Zr are -31.135 kJ/mol of atoms at 1760 K and -31.632 kJ/mol of atoms at 1673 K, which are in good agreement with the experimental data -29.7 kJ/mol of atoms \[50\] and -30.63/-32.43 kJ/mol of atoms \[48\] respectively.” |
| -30.846 kJ/mol-atom | Fe2Zr | 1760.15 | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001 | Table 2, p. 5, row 11; `ORC-53MJNDGMQW.1ea7eb` |  |
| -30.65 kJ/mol-atom | Fe2Zr | 1673 | model | Optimization | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995 | Table 2, p. 3, row 7; `ORC-WZSOFV53W4` |  |
| -30.65 kJ/mol-atom | Fe2Zr | 1673.15 | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001; _cites Servant 1995_ [doi](https://doi.org/10.1016/0925-8388%2894%2906036-3) | Table 2, p. 5, row 14; `ORC-X3N3H6KUF4.361048` |  |
| -30.559 kJ/mol-atom | Fe2Zr | 1023.15 | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001 | Table 2, p. 5, row 18; `ORC-JV2VJFBL3S.6533a6` |  |
| -30.3333 kJ/mol-atom | Fe2Zr | 1760 | model | Optimization | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995 | Table 2, p. 3, row 3; `ORC-TPZEDJZB2F` |  |
| -30.333 kJ/mol-atom | Fe2Zr | 1760.15 | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001; _cites Servant 1995_ [doi](https://doi.org/10.1016/0925-8388%2894%2906036-3) | Table 2, p. 5, row 10; `ORC-FSL5GLNZ4I.0b3d70` |  |
| -28.2333 kJ/mol-atom | Fe2Zr | 1023 | model | Optimization | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995 | Table 2, p. 3, row 10; `ORC-Q6P7HWSCTY` |  |
| -28.233 kJ/mol-atom | Fe2Zr | 1023.15 | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001; _cites Servant 1995_ [doi](https://doi.org/10.1016/0925-8388%2894%2906036-3) | Table 2, p. 5, row 17; `ORC-H63XNL5AX2.5c0cc0` |  |
| -25.317 kJ/mol-atom | Fe2Zr | 298.15 | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001 | Table 2, p. 5, row 23; `ORC-2M3KDJJRA5.283feb` |  |
| -24.667 kJ/mol-atom | Fe2Zr | 298.15 | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001; _cites Servant 1995_ [doi](https://doi.org/10.1016/0925-8388%2894%2906036-3) | Table 2, p. 5, row 22; `ORC-BVDXJTMVTC.0c5691` |  |
| -24.6667 kJ/mol-atom | Fe2Zr | 298.15 | model | Optimization | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995 | Table 2, p. 3, row 14; `ORC-TZFGPGG2K6` |  |
| -23 kJ/mol-atom | Fe2Zr |  | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [2] Servant 1995; _cites Colinet 1982_ [doi](https://doi.org/10.1016/0364-5916%2885%2990032-x) | Table 2, p. 3, row 12; `ORC-H2KEOQZZCH.7f4f8d` |  |
| -23 kJ/mol-atom | Fe2Zr |  | model | Calculation | [Fe–Zr](https://data.orchid-project.org/systems/FE-ZR.html) | [1] Jiang 2001; _cites Colinet 1985_ [doi](https://doi.org/10.1016/0364-5916%2885%2990032-x) | Table 2, p. 5, row 34; `ORC-R2SAFTTZQK.fce78d` |  |

### Uncertainty budget

Components kept separate, in the value's unit (literature [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md), [UNCERTAINTY_CALIBRATION.md](https://data.orchid-project.org/literature/UNCERTAINTY_CALIBRATION.md)): effective = max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter). The method floor is the robust between-study scatter of the method class in ORCHID (calibrated) or a documented prior; printed values and printed uncertainties are unchanged.

Table: Uncertainty budget of the literature values of Fe2Zr

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -32.43 | kJ/mol-atom |  | 0.005 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -32.43 | kJ/mol-atom |  | 1.667e-4 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -30.63 | kJ/mol-atom |  | 1.667e-4 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -30.63 | kJ/mol-atom |  | 0.005 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -29.7 | kJ/mol-atom | 1.7 | 1.667e-5 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -29.7 | kJ/mol-atom | 1.7 | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -24.7 | kJ/mol-atom | 3.5 | 0.05 | 3.5 (equilibration_other, calibrated) |  |  |  | 3.5 |
| -24.7 | kJ/mol-atom | 3.5 | 1.667e-5 | 3.5 (equilibration_other, calibrated) |  |  |  | 3.5 |
| -40.7 | kJ/mol-atom |  | 1.667e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -37.2667 | kJ/mol-atom |  | 1.667e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -37 | kJ/mol-atom |  | 1.667e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -34 | kJ/mol-atom |  | 1.667e-5 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -34 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -33.7333 | kJ/mol-atom |  | 1.667e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -31.93 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -31.632 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -31.197 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -31.135 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -30.846 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -30.65 | kJ/mol-atom |  | 1.667e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -30.65 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -30.559 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -30.3333 | kJ/mol-atom |  | 1.667e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -30.333 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -28.2333 | kJ/mol-atom |  | 1.667e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -28.233 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -25.317 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -24.667 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -24.6667 | kJ/mol-atom |  | 1.667e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -23 | kJ/mol-atom |  | 1.667e-5 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -23 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |

## DFT formation energies

Lowest-energy entries at this composition. Materials Project and OQMD use different energy references and are never averaged. 1 eV/atom = 96.485 kJ/mol-atom.

Table: DFT formation energy of Fe2Zr

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaaaacoc | -27.082 | -0.280683 | Fd-3m | 0 | 0 | no |
| OQMD | oqmd-18350 | -26.998 | -0.279816 | Fd-3m | 0 | 0 | no |

DFT sources: A. Jain et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002. [doi:10.1063/1.4812323](https://doi.org/10.1063/1.4812323) (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501-1509; S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010. [doi:10.1007/s11837-013-0755-4](https://doi.org/10.1007/s11837-013-0755-4) (CC BY 4.0); 

## Sources

1. M. Jiang, K. Oikawa, T. Ikeshoji, L. Wulff, K. Ishida, Thermodynamic calculations of Fe-Zr and Fe-Zr-C systems, JPE 22, 406-417 (2001). [doi:10.1361/105497101770332965](https://doi.org/10.1361/105497101770332965)
2. C. Servant, C. Gueneau, I. Ansara, Experimental and thermodynamic assessment of the FeZr system, Journal of Alloys and Compounds 220, 19-26 (1995). [doi:10.1016/0925-8388(94)06036-3](https://doi.org/10.1016/0925-8388%2894%2906036-3)
3. Cuiping Guo, Zhenmin Du, Changrong Li, Baoliang Zhang, Mei Tao, Thermodynamic description of the Al–Fe–Zr system, Calphad 32, 637-649 (2008). [doi:10.1016/j.calphad.2008.08.007](https://doi.org/10.1016/j.calphad.2008.08.007)

## Please cite

- R. Arróyave, J. Saal, D. Shin, ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735569
- R. Arróyave, J. Saal, D. Shin, ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735943
- R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23736065

Also cite the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work); A. Jain et al., The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002, https://doi.org/10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501, https://doi.org/10.1007/s11837-013-0755-4 and S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010, https://doi.org/10.1038/npjcompumats.2015.10 (CC BY 4.0); G. Kim, S. V. Meschel, P. Nash, W. Chen, Experimental formation enthalpies for intermetallic phases and other inorganic compounds, Scientific Data 4 (2017) 170162, https://doi.org/10.1038/sdata.2017.162; B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, https://doi.org/10.1016/j.calphad.2025.102833 (CC BY 4.0), and the original assessment named in each file.

Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes.

```bibtex
@misc{orchid_literature_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735569},
  url       = {https://doi.org/10.5281/zenodo.23735569},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_dft_benchmark_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735943},
  url       = {https://doi.org/10.5281/zenodo.23735943},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_data_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID data: umbrella record of the ORCHID datasets}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23736065},
  url       = {https://doi.org/10.5281/zenodo.23736065},
  note      = {Version 1, machine-extracted}
}
```

---

Derived data CC BY 4.0 ([licence](https://creativecommons.org/licenses/by/4.0/)): cite ORCHID ([CITATION.cff](https://data.orchid-project.org/CITATION.cff)) and the original sources. Quotes are short excerpts kept so that each value can be checked; they remain under the publishers' copyright and are not relicensed. Source papers, page images and full text are not redistributed. Field reference: [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md). Machine-readable guide: [llms.txt](https://data.orchid-project.org/llms.txt). Found an error? The report link of a value (Markdown: its id, ORC-..., in the Location column) opens a pre-filled GitHub issue, https://github.com/orchid-calphad/orchid-data/issues/new?template=report-value-error.yml&record_id=\<id>, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).